(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one

C33H52N2OSSi2 — CID 163671836

IUPAC(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one
SMILESCC[Si](C#C[C@@]1(C)CCCCC1=O)(CC)CC.[C-]#[N+]c1c(N)sc2c1C[C@@](C)(C#C[Si](CC)(CC)CC)CC2
InChIInChI=1S/C18H26N2SSi.C15H26OSi/c1-6-22(7-2,8-3)12-11-18(4)10-9-15-14(13-18)16(20-5)17(19)21-15;1-5-17(6-2,7-3)13-12-15(4)11-9-8-10-14(15)16/h6-10,13,19H2,1-4H3;5-11H2,1-4H3/t18-;15-/m11/s1
InChIKeyJDFOSGPFORWMRK-GNPGSHRGSA-N
MW581.03 g/mol
LogP9.61
Rot. Bonds6

About (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one

(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one (PubChem CID 163671836) has the molecular formula C33H52N2OSSi2 and a molecular weight of 581.03 g/mol. Its IUPAC name is (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one.

Molecular Properties

Compound Name(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one
PubChem CID163671836
Molecular FormulaC33H52N2OSSi2
Molecular Weight581.03 g/mol
Exact Mass580.33
IUPAC Name(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one
SMILESCC[Si](C#C[C@@]1(C)CCCCC1=O)(CC)CC.[C-]#[N+]c1c(N)sc2c1C[C@@](C)(C#C[Si](CC)(CC)CC)CC2
InChIInChI=1S/C18H26N2SSi.C15H26OSi/c1-6-22(7-2,8-3)12-11-18(4)10-9-15-14(13-18)16(20-5)17(19)21-15;1-5-17(6-2,7-3)13-12-15(4)11-9-8-10-14(15)16/h6-10,13,19H2,1-4H3;5-11H2,1-4H3/t18-;15-/m11/s1
InChIKeyJDFOSGPFORWMRK-GNPGSHRGSA-N
XLogP9.61
TPSA47.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.03
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine
CID 162494748
(4R)-4-ethynyl-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine;(2R)-2-ethynyl-2-methylcyclohexan-1-one
CID 163963555

Frequently Asked Questions

What is the IUPAC name of (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one?
The IUPAC name of (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one (CID 163671836) is (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one.
What is the SMILES notation for (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one?
The canonical SMILES for (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one is CC[Si](C#C[C@@]1(C)CCCCC1=O)(CC)CC.[C-]#[N+]c1c(N)sc2c1C[C@@](C)(C#C[Si](CC)(CC)CC)CC2.
What is the InChIKey of (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one?
The InChIKey is JDFOSGPFORWMRK-GNPGSHRGSA-N. The full InChI is InChI=1S/C18H26N2SSi.C15H26OSi/c1-6-22(7-2,8-3)12-11-18(4)10-9-15-14(13-18)16(20-5)17(19)21-15;1-5-17(6-2,7-3)13-12-15(4)11-9-8-10-14(15)16/h6-10,13,19H2,1-4H3;5-11H2,1-4H3/t18-;15-/m11/s1.
What are the key properties of (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one?
(5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one has a molecular weight of 581.03 g/mol, XLogP of 9.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-isocyano-5-methyl-5-(2-triethylsilylethynyl)-6,7-dihydro-4H-1-benzothiophen-2-amine;(2R)-2-methyl-2-(2-triethylsilylethynyl)cyclohexan-1-one is sourced from PubChem (CID 163671836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).